Chemoinformaics analysis of ORTHOSIPHONOL
Molecular Weight | 346.467 | nRot | 2 |
Heavy Atom Molecular Weight | 316.227 | nRig | 17 |
Exact Molecular Weight | 346.214 | nRing | 3 |
Solubility: LogS | -4.743 | nHRing | 0 |
Solubility: LogP | 5.014 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 58.2818 |
nHD | 2 | BPOL | 32.7002 |
QED | 0.799 |
Synth | 3.859 |
Natural Product Likeliness | 2.358 |
NR-PPAR-gamma | 0.826 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.361 |
Pgp-sub | 0 |
HIA | 0.03 |
CACO-2 | -4.714 |
MDCK | 0.0000183 |
BBB | 0.215 |
PPB | 0.993702 |
VDSS | 2.748 |
FU | 0.0251075 |
CYP1A2-inh | 0.299 |
CYP1A2-sub | 0.943 |
CYP2c19-inh | 0.459 |
CYP2c19-sub | 0.864 |
CYP2c9-inh | 0.517 |
CYP2c9-sub | 0.935 |
CYP2d6-inh | 0.377 |
CYP2d6-sub | 0.491 |
CYP3a4-inh | 0.297 |
CYP3a4-sub | 0.412 |
CL | 2.131 |
T12 | 0.107 |
hERG | 0.006 |
Ames | 0.033 |
ROA | 0.255 |
SkinSen | 0.762 |
Carcinogencity | 0.068 |
EI | 0.883 |
Respiratory | 0.959 |
NR-Aromatase | 0.927 |
Antiviral | No |
Prediction | 0.672715 |